CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-268.971616
Energy at 298.15K	-268.986236
Nuclear repulsion energy	262.765662

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3538	6.16
2	A	3683	3527	1.36
3	A	3562	3411	0.78
4	A	3560	3409	7.91
5	A	3139	3007	47.66
6	A	3128	2996	42.27
7	A	3109	2977	15.37
8	A	3069	2939	60.61
9	A	3061	2931	6.23
10	A	3041	2912	34.85
11	A	2926	2802	134.15
12	A	2891	2768	117.96
13	A	1705	1633	48.75
14	A	1671	1600	60.25
15	A	1559	1493	5.51
16	A	1548	1483	10.10
17	A	1541	1476	6.82
18	A	1527	1463	4.50
19	A	1457	1396	13.82
20	A	1451	1389	4.34
21	A	1429	1369	5.34
22	A	1410	1350	16.32
23	A	1371	1313	0.98
24	A	1327	1271	0.81
25	A	1295	1240	5.22
26	A	1268	1214	7.20
27	A	1208	1157	1.55
28	A	1177	1127	8.20
29	A	1125	1078	11.02
30	A	1086	1040	6.56
31	A	1075	1029	4.95
32	A	1034	991	8.24
33	A	995	953	10.38
34	A	923	884	1.82
35	A	865	828	14.48
36	A	790	757	2.06
37	A	726	695	119.14
38	A	647	619	258.73
39	A	603	577	98.43
40	A	448	430	6.63
41	A	386	370	3.74
42	A	354	339	61.44
43	A	297	284	30.91
44	A	248	238	1.27
45	A	218	208	11.46
46	A	205	197	9.36
47	A	143	137	8.82
48	A	78	74	1.21

Unscaled Zero Point Vibrational Energy (zpe) 37025.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 35459.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G

A	B	C
0.18802	0.07293	0.06348

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.958	-0.557	-0.664
H2	1.777	0.198	-1.315
H3	2.895	-0.932	-0.705
C4	-2.421	-0.314	-0.118
H5	-3.057	-1.123	-0.496
H6	-2.778	-0.050	0.885
H7	-2.589	0.551	-0.772
N8	0.047	1.497	-0.265
H9	0.534	2.274	0.167
H10	-0.834	1.781	-0.673
C11	-0.951	-0.750	-0.091
H12	-0.864	-1.682	0.484
H13	-0.589	-0.973	-1.100
C14	1.435	-0.272	0.658
H15	2.031	0.469	1.233
H16	1.417	-1.191	1.259
C17	0.001	0.274	0.544
H18	-0.356	0.469	1.576

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0135	1.0099	4.4195	5.0498	5.0093	4.6816	2.8341	3.2761	3.6417	2.9715	3.2480	2.6172	1.4505	2.1583	2.0962	2.4461	3.3807
H2	1.0135		1.7025	4.3952	5.0780	5.0653	4.4141	2.4050	2.8374	3.1202	3.1373	3.7080	2.6490	2.0576	2.5755	2.9476	2.5730	3.6036
H3	1.0099	1.7025		5.3837	5.9588	5.9579	5.6816	3.7691	4.0758	4.6114	3.8993	4.0137	3.5063	2.1042	2.5432	2.4721	3.3755	4.2119
C4	4.4195	4.3952	5.3837		1.0960	1.0977	1.0974	3.0644	3.9376	2.6857	1.5331	2.1578	2.1804	3.9331	4.7178	4.1711	2.5785	2.7836
H5	5.0498	5.0780	5.9588	1.0960		1.7709	1.7597	4.0682	4.9865	3.6610	2.1767	2.4660	2.5454	4.7150	5.6046	4.8068	3.5190	3.7582
H6	5.0093	5.0653	5.9579	1.0977	1.7709		1.7731	3.4203	4.1089	3.0918	2.1866	2.5472	3.0964	4.2251	4.8498	4.3643	2.8186	2.5719
H7	4.6816	4.4141	5.6816	1.0974	1.7597	1.7731		2.8461	3.6878	2.1453	2.2000	3.0885	2.5363	4.3492	5.0373	4.8181	2.9185	3.2418
N8	2.8341	2.4050	3.7691	3.0644	4.0682	3.4203	2.8461		1.0132	1.0111	2.4648	3.3907	2.6840	2.4310	2.6907	3.3807	1.4674	2.1472
H9	3.2761	2.8374	4.0758	3.9376	4.9865	4.1089	3.6878	1.0132		1.6788	3.3781	4.2070	3.6615	2.7448	2.5760	3.7386	2.1033	2.4562
H10	3.6417	3.1202	4.6114	2.6857	3.6610	3.0918	2.1453	1.0111	1.6788		2.5993	3.6508	2.7978	3.3366	3.6827	4.1992	2.1091	2.6471
C11	2.9715	3.1373	3.8993	1.5331	2.1767	2.1866	2.2000	2.4648	3.3781	2.5993		1.0983	1.0952	2.5458	3.4830	2.7617	1.5356	2.1493
H12	3.2480	3.7080	4.0137	2.1578	2.4660	2.5472	3.0885	3.3907	4.2070	3.6508	1.0983		1.7567	2.7023	3.6837	2.4592	2.1395	2.4655
H13	2.6172	2.6490	3.5063	2.1804	2.5454	3.0964	2.5363	2.6840	3.6615	2.7978	1.0952	1.7567		2.7707	3.7930	3.1044	2.1465	3.0492
C14	1.4505	2.0576	2.1042	3.9331	4.7150	4.2251	4.3492	2.4310	2.7448	3.3366	2.5458	2.7023	2.7707		1.1115	1.0981	1.5387	2.1447
H15	2.1583	2.5755	2.5432	4.7178	5.6046	4.8498	5.0373	2.6907	2.5760	3.6827	3.4830	3.6837	3.7930	1.1115		1.7699	2.1528	2.4116
H16	2.0962	2.9476	2.4721	4.1711	4.8068	4.3643	4.8181	3.3807	3.7386	4.1992	2.7617	2.4592	3.1044	1.0981	1.7699		2.1598	2.4500
C17	2.4461	2.5730	3.3755	2.5785	3.5190	2.8186	2.9185	1.4674	2.1033	2.1091	1.5356	2.1395	2.1465	1.5387	2.1528	2.1598		1.1092
H18	3.3807	3.6036	4.2119	2.7836	3.7582	2.5719	3.2418	2.1472	2.4562	2.6471	2.1493	2.4655	3.0492	2.1447	2.4116	2.4500	1.1092

picture of 1,2-Butanediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	H15	114.144	N1	C14	H16	109.896
N1	C14	C17	109.792	H2	N1	H3	114.573
H2	N1	C14	112.017	H3	N1	C14	116.423
C4	C11	H12	109.053	C4	C11	H13	111.011
C4	C11	C17	114.338	H5	C4	H6	107.660
H5	C4	H7	106.695	H5	C4	C11	110.671
H6	C4	H7	107.756	H6	C4	C11	111.363
H7	C4	C11	112.453	N8	C17	C11	110.303
N8	C17	C14	107.906	N8	C17	H18	112.136
H9	N8	H10	112.056	H9	N8	C17	114.724
H10	N8	C17	115.391	C11	C17	C14	111.808
C11	C17	H18	107.622	H12	C11	H13	106.422
H12	C11	C17	107.480	H13	C11	C17	108.187
C14	C17	H18	107.063	H15	C14	H16	106.451
H15	C14	C17	107.548	H16	C14	C17	108.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.749
2	H	0.319
3	H	0.292
4	C	-0.490
5	H	0.163
6	H	0.154
7	H	0.146
8	N	-0.756
9	H	0.297
10	H	0.305
11	C	-0.280
12	H	0.151
13	H	0.188
14	C	-0.124
15	H	0.114
16	H	0.153
17	C	-0.011
18	H	0.128

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.040	1.356	0.914	1.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.502	-0.255	0.759
y	-0.255	-37.476	-0.749
z	0.759	-0.749	-40.025

Traceless
	x	y	z
x	3.249	-0.255	0.759
y	-0.255	0.287	-0.749
z	0.759	-0.749	-3.536

Polar
3z²-r²	-7.071
x²-y²	1.974
xy	-0.255
xz	0.759
yz	-0.749

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	205.596
(<r²>)^1/2	14.339

All results from a given calculation for C₄H₁₂N₂ (1,2-Butanediamine)

using model chemistry: B3PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H12N2 (1,2-Butanediamine)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₄H₁₂N₂ (1,2-Butanediamine)